4-(morpholine-4-sulfonyl)-1-N-[3-(propan-2-yloxy)propyl]benzene-1,2-diamine

• ChemBase ID: 232447
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)NCCCOC(C)C)N
• Canonical SMILES: CC(OCCCNc1ccc(cc1N)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H27N3O4S/c1-13(2)23-9-3-6-18-16-5-4-14(12-15(16)17)24(20,21)19-7-10-22-11-8-19/h4-5,12-13,18H,3,6-11,17H2,1-2H3
• InChIKey: XBBSXSCHUVOSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)-1-N-[3-(propan-2-yloxy)propyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(3-isopropoxypropyl)-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: N*1*-(3-Isopropoxy-propyl)-4-(morpholine-4-sulfonyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD04613025
• PubChem SID: 164288357
• PubChem CID: 3759523

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23562829
• LogD (pH = 7.4): 0.2383133
• Log P: 0.23834765
• Molar Refractivity: 97.0543 cm^3
• Polarizability: 36.99566 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%